dimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate

C18H12F3NO5S2 — CID 10939160

IUPACdimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=Cc2ccc(-c3ccc(C(F)(F)F)cn3)o2)S1
InChIInChI=1S/C18H12F3NO5S2/c1-25-16(23)14-15(17(24)26-2)29-13(28-14)7-10-4-6-12(27-10)11-5-3-9(8-22-11)18(19,20)21/h3-8H,1-2H3
InChIKeyBIXWPYRHKCTXGE-UHFFFAOYSA-N
MW443.42 g/mol
LogP4.70
Rot. Bonds4

About dimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 10939160) has the molecular formula C18H12F3NO5S2 and a molecular weight of 443.42 g/mol. Its IUPAC name is dimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID10939160
Molecular FormulaC18H12F3NO5S2
Molecular Weight443.42 g/mol
Exact Mass443.01
IUPAC Namedimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=Cc2ccc(-c3ccc(C(F)(F)F)cn3)o2)S1
InChIInChI=1S/C18H12F3NO5S2/c1-25-16(23)14-15(17(24)26-2)29-13(28-14)7-10-4-6-12(27-10)11-5-3-9(8-22-11)18(19,20)21/h3-8H,1-2H3
InChIKeyBIXWPYRHKCTXGE-UHFFFAOYSA-N
XLogP4.70
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate (CID 10939160) is dimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=Cc2ccc(-c3ccc(C(F)(F)F)cn3)o2)S1.
What is the InChIKey of dimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is BIXWPYRHKCTXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO5S2/c1-25-16(23)14-15(17(24)26-2)29-13(28-14)7-10-4-6-12(27-10)11-5-3-9(8-22-11)18(19,20)21/h3-8H,1-2H3.
What are the key properties of dimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 443.42 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[5-[5-(trifluoromethyl)-2-pyridinyl]furan-2-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 10939160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).